BioLiP

PDB

BioLiP

PDB CCD ID:

IQ9

Number of entries in BioLiP:

Chemical formula:

C17 H22 N6 O2

InChI:

InChI=1S/C17H22N6O2/c1-21-15(13(11-18-21)17(25)22-8-4-9-22)16(24)19-14-7-10-23(20-14)12-5-2-3-6-12/h7,10-12H,2-6,8-9H2,1H3,(H,19,20,24)

InChIKey:

QIYKGBSCFQPUEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)C4CCCC4
CACTVS 3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(n3)C4CCCC4
ACDLabs 12.01	O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1ccn(n1)C1CCCC1

Name:

4-(azetidine-1-carbonyl)-N-(1-cyclopentyl-1H-pyrazol-3-yl)-1-methyl-1H-pyrazole-5-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).